PubChemLite - Tg(16:1(9z)/16:1(9z)/18:0)[iso3] (C53H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h20-21,23-24,50H,4-19,22,25-49H2,1-3H3/b23-20-,24-21-/t50-/m1/s1

InChIKey

QEZWFCZNHWUARW-XQCAQTCHSA-N

Compound name

[(2S)-2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl] octadecanoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	831.74358	313.8
[M+Na]+	853.72552	313.4
[M+NH4]+	848.77012	316.0
[M+K]+	869.69946	316.7
[M-H]-	829.72902	297.1
[M+Na-2H]-	851.71097	308.5
[M]+	830.73575	310.2
[M]-	830.73685	310.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

831.74358

313.8

[M+Na]+

853.72552

313.4

[M+NH4]+

848.77012

316.0

[M+K]+

869.69946

316.7

[M-H]-

829.72902

297.1

[M+Na-2H]-

851.71097

308.5

[M]+

830.73575

310.2

[M]-

830.73685

310.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Tg(16:1(9z)/16:1(9z)/18:0)[iso3]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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